(Z)-4-amino-2-(2-hydroxyethylamino)-1-[(3S)-3-methylmorpholin-4-yl]but-2-en-1-one

C11H21N3O3 — CID 130180354

IUPAC(Z)-4-amino-2-(2-hydroxyethylamino)-1-[(3S)-3-methylmorpholin-4-yl]but-2-en-1-one
SMILESC[C@H]1COCCN1C(=O)/C(=C/CN)NCCO
InChIInChI=1S/C11H21N3O3/c1-9-8-17-7-5-14(9)11(16)10(2-3-12)13-4-6-15/h2,9,13,15H,3-8,12H2,1H3/b10-2-/t9-/m0/s1
InChIKeyKPHWAJRZWHRVNK-OMLIELACSA-N
MW243.31 g/mol
LogP-1.34
Rot. Bonds5

About (Z)-4-amino-2-(2-hydroxyethylamino)-1-[(3S)-3-methylmorpholin-4-yl]but-2-en-1-one

(Z)-4-amino-2-(2-hydroxyethylamino)-1-[(3S)-3-methylmorpholin-4-yl]but-2-en-1-one (PubChem CID 130180354) has the molecular formula C11H21N3O3 and a molecular weight of 243.31 g/mol. Its IUPAC name is (Z)-4-amino-2-(2-hydroxyethylamino)-1-[(3S)-3-methylmorpholin-4-yl]but-2-en-1-one.

Molecular Properties

Compound Name(Z)-4-amino-2-(2-hydroxyethylamino)-1-[(3S)-3-methylmorpholin-4-yl]but-2-en-1-one
PubChem CID130180354
Molecular FormulaC11H21N3O3
Molecular Weight243.31 g/mol
Exact Mass243.16
IUPAC Name(Z)-4-amino-2-(2-hydroxyethylamino)-1-[(3S)-3-methylmorpholin-4-yl]but-2-en-1-one
SMILESC[C@H]1COCCN1C(=O)/C(=C/CN)NCCO
InChIInChI=1S/C11H21N3O3/c1-9-8-17-7-5-14(9)11(16)10(2-3-12)13-4-6-15/h2,9,13,15H,3-8,12H2,1H3/b10-2-/t9-/m0/s1
InChIKeyKPHWAJRZWHRVNK-OMLIELACSA-N
XLogP-1.34
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 5-1.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-amino-2-(2-hydroxyethylamino)-1-[(3S)-3-methylmorpholin-4-yl]but-2-en-1-one?
The IUPAC name of (Z)-4-amino-2-(2-hydroxyethylamino)-1-[(3S)-3-methylmorpholin-4-yl]but-2-en-1-one (CID 130180354) is (Z)-4-amino-2-(2-hydroxyethylamino)-1-[(3S)-3-methylmorpholin-4-yl]but-2-en-1-one.
What is the SMILES notation for (Z)-4-amino-2-(2-hydroxyethylamino)-1-[(3S)-3-methylmorpholin-4-yl]but-2-en-1-one?
The canonical SMILES for (Z)-4-amino-2-(2-hydroxyethylamino)-1-[(3S)-3-methylmorpholin-4-yl]but-2-en-1-one is C[C@H]1COCCN1C(=O)/C(=C/CN)NCCO.
What is the InChIKey of (Z)-4-amino-2-(2-hydroxyethylamino)-1-[(3S)-3-methylmorpholin-4-yl]but-2-en-1-one?
The InChIKey is KPHWAJRZWHRVNK-OMLIELACSA-N. The full InChI is InChI=1S/C11H21N3O3/c1-9-8-17-7-5-14(9)11(16)10(2-3-12)13-4-6-15/h2,9,13,15H,3-8,12H2,1H3/b10-2-/t9-/m0/s1.
What are the key properties of (Z)-4-amino-2-(2-hydroxyethylamino)-1-[(3S)-3-methylmorpholin-4-yl]but-2-en-1-one?
(Z)-4-amino-2-(2-hydroxyethylamino)-1-[(3S)-3-methylmorpholin-4-yl]but-2-en-1-one has a molecular weight of 243.31 g/mol, XLogP of -1.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-amino-2-(2-hydroxyethylamino)-1-[(3S)-3-methylmorpholin-4-yl]but-2-en-1-one is sourced from PubChem (CID 130180354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).